GBIS and thermostats

From: Gianluca Interlandi (
Date: Wed Mar 28 2012 - 21:48:40 CDT


If using GBIS+SASA in NAMD, are there any restrictions on what thermostat
to use? Is it ok to use Langevin (langevinHydrogen off)? Probably, no
pressure control is needed. Is it necessary to use 1 fs time step? Is it a
bad idea to use 2 fs + rigidBonds?



Gianluca Interlandi, PhD
                     +1 (206) 685 4435

Postdoc at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.

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